{[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid

• ChemBase编号: 3112
• 分子式: C11H20N2O9P2
• 平均质量: 386.232022
• 单一同位素质量: 386.06440349
• SMILES: C[C@H](CNCc1c(O)c(C)ncc1COP(=O)(O)O)OP(=O)(O)O
• Canonical SMILES: C[C@@H](OP(=O)(O)O)CNCc1c(cnc(c1O)C)COP(=O)(O)O
• InChI: InChI=1S/C11H20N2O9P2/c1-7(22-24(18,19)20)3-12-5-10-9(6-21-23(15,16)17)4-13-8(2)11(10)14/h4,7,12,14H,3,5-6H2,1-2H3,(H2,15,16,17)(H2,18,19,20)/t7-/m1/s1
• InChIKey: JMZWWHLIKAYMPJ-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: {[(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxy}phosphonic acid
• IUPAC传统名: [(2R)-1-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]propan-2-yl]oxyphosphonic acid
• 别名: {3-[(3-Hydroxy-2-Methyl-5-Phosphonooxymethyl-Pyridin-4-Ylmethyl)-Amino]-2-Methyl-Propyl}-Phosphonic Acid

登记号

• PubChem SID: 160966556; 46508946
• PubChem CID: 5496700

理论计算性质

JChem

• Acid pKa: 1.3020657
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -4.779633
• LogD (pH = 7.4): -6.410463
• Log P: -4.0974116
• 摩尔折射率: 82.9943 cm^3
• 极化性: 32.75782 Å^3
• 极化表面积: 178.67 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -0.58
• LOG S: -2.17
• 溶解度: 2.62e+00 g/l

详细说明

DrugBank - DB03433

Drug information: experimental